Correction scheme for total energy obtained on fault-tolerant quantum computer via quantum dominant orbital selection and subspace dynamical correlation methods
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Quantum Physics arXiv:2603.02715 (quant-ph) [Submitted on 3 Mar 2026] Title:Correction scheme for total energy obtained on fault-tolerant quantum computer via quantum dominant orbital selection and subspace dynamical correlation methods Authors:Nobuki Inoue, Hisao Nakamura View a PDF of the paper titled Correction scheme for total energy obtained on fault-tolerant quantum computer via quantum dominant orbital selection and subspace dynamical correlation methods, by Nobuki Inoue and Hisao Nakamura View PDF Abstract:We propose a practical method for accurately evaluating molecular energies using a hybrid approach that integrates fault-tolerant quantum computers with classical computing. Our scheme comprises two complementary methods: quantum dominant orbital selection (QDOS) and subspace dynamical correlation (SDC). The QDOS method extracts only the relevant active orbitals from the complete active space (CAS) configuration interaction (CI) state on a quantum computer, thereby defining a more compact active space suitable for subsequent classical CASCI calculations. The SDC method evaluate correction of dynamical correlation of the CASCI obtained by quantum computing by using the compact CASCI state, which can be handled by classical computing. To demonstrate that the CAS energy resulting from the quantum computation is post-corrected by the SDC method, we examine the two frameworks, multi-reference perturbation theory and tailored coupled-cluster theory, for the SDC method. Our scheme does not suffer from massive task to read out quantum data readout and demonstrates the potential to efficiently compute large, complex molecular systems by leveraging quantum-classical hybrid computation with reasonable computational resources. Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph) Cite as: arXiv:2603.02715 [quant-ph] (or arXiv:2603.02715v1 [quant-ph] for this version) https://doi.org/10.48550/arXiv.2603.02715 Focus to learn more arXiv-issued DOI via DataCite (pending registration) Submission history From: Nobuki Inoue [view email] [v1] Tue, 3 Mar 2026 08:10:31 UTC (1,571 KB) Full-text links: Access Paper: View a PDF of the paper titled Correction scheme for total energy obtained on fault-tolerant quantum computer via quantum dominant orbital selection and subspace dynamical correlation methods, by Nobuki Inoue and Hisao NakamuraView PDF view license Current browse context: quant-ph new | recent | 2026-03 Change to browse by: physics physics.chem-ph References & Citations INSPIRE HEP NASA ADSGoogle Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs. Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)